propan-2-yl 4-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanoylamino]benzoate

Systemtic Name: propan-2-yl 4-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanoylamino]benzoate Openeye Name: isopropyl 4-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]benzoic acid propan-2-yl ester IUPAC Name: propan-2-yl 4-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzoate Traditional Name: 4-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzoic acid isopropyl ester Formula: C21H25N2O3+ MolecularWeight: 353.4348

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCC3=CC=CC=C3C2

Isomeric SMILES

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCC3=CC=CC=C3C2

InChI

InChI=1S/C21H24N2O3/c1-15(2)26-21(25)17-7-9-19(10-8-17)22-20(24)14-23-12-11-16-5-3-4-6-18(16)13-23/h3-10,15H,11-14H2,1-2H3,(H,22,24)/p+1